4-(3-iodopropoxy)isoindole-1,3-dione

C11H10INO3 — CID 19775763

IUPAC4-(3-iodopropoxy)isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(OCCCI)cccc21
InChIInChI=1S/C11H10INO3/c12-5-2-6-16-8-4-1-3-7-9(8)11(15)13-10(7)14/h1,3-4H,2,5-6H2,(H,13,14,15)
InChIKeySEKLIAVCQKQCMU-UHFFFAOYSA-N
MW331.11 g/mol
LogP1.77
Rot. Bonds4

About 4-(3-iodopropoxy)isoindole-1,3-dione

4-(3-iodopropoxy)isoindole-1,3-dione (PubChem CID 19775763) has the molecular formula C11H10INO3 and a molecular weight of 331.11 g/mol. Its IUPAC name is 4-(3-iodopropoxy)isoindole-1,3-dione.

Molecular Properties

Compound Name4-(3-iodopropoxy)isoindole-1,3-dione
PubChem CID19775763
Molecular FormulaC11H10INO3
Molecular Weight331.11 g/mol
Exact Mass330.97
IUPAC Name4-(3-iodopropoxy)isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(OCCCI)cccc21
InChIInChI=1S/C11H10INO3/c12-5-2-6-16-8-4-1-3-7-9(8)11(15)13-10(7)14/h1,3-4H,2,5-6H2,(H,13,14,15)
InChIKeySEKLIAVCQKQCMU-UHFFFAOYSA-N
XLogP1.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.11
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-iodopropoxy)isoindole-1,3-dione?
The IUPAC name of 4-(3-iodopropoxy)isoindole-1,3-dione (CID 19775763) is 4-(3-iodopropoxy)isoindole-1,3-dione.
What is the SMILES notation for 4-(3-iodopropoxy)isoindole-1,3-dione?
The canonical SMILES for 4-(3-iodopropoxy)isoindole-1,3-dione is O=C1NC(=O)c2c(OCCCI)cccc21.
What is the InChIKey of 4-(3-iodopropoxy)isoindole-1,3-dione?
The InChIKey is SEKLIAVCQKQCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10INO3/c12-5-2-6-16-8-4-1-3-7-9(8)11(15)13-10(7)14/h1,3-4H,2,5-6H2,(H,13,14,15).
What are the key properties of 4-(3-iodopropoxy)isoindole-1,3-dione?
4-(3-iodopropoxy)isoindole-1,3-dione has a molecular weight of 331.11 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-iodopropoxy)isoindole-1,3-dione is sourced from PubChem (CID 19775763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).